oxyfluorfen_CONF11_water

Title:	oxyfluorfen_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362939
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF11_water
Cl	-1.791892	-0.744573	-2.896655
F	-5.997270	-1.062288	0.181083
F	-4.993130	-2.117193	1.758682
F	-5.524153	-0.052043	2.021137
O	-0.068055	0.568997	-0.984163
O	4.487207	1.641235	-0.485634
O	5.919573	-0.196663	0.641739
O	4.927379	-1.372901	2.114319
N	4.911336	-0.631737	1.152205
C	1.121838	0.253698	-0.410062
C	3.453950	0.849949	-0.231241
C	-1.244058	0.171557	-0.425279
C	2.173474	1.100279	-0.718772
C	3.631576	-0.280421	0.596705
C	-3.734492	-0.527969	0.571464
C	1.298450	-0.866056	0.396409
C	2.555960	-1.109734	0.897816
C	-2.183584	-0.435189	-1.249227
C	-1.552516	0.421013	0.903881
C	-3.431822	-0.778890	-0.758476
C	-2.791663	0.066055	1.403457
C	4.304515	2.827270	-1.267892
C	-5.063439	-0.935882	1.128341
C	5.637263	3.523979	-1.358189
H	1.975333	1.958941	-1.344958
H	0.489348	-1.546314	0.621173
H	2.707215	-1.980281	1.519103
H	-0.828140	0.903768	1.547039
H	-4.147024	-1.245307	-1.421922
H	-3.011538	0.272159	2.442127
H	3.939058	2.560121	-2.262813
H	3.560957	3.472257	-0.792276
H	6.386438	2.898560	-1.843299
H	5.522012	4.428997	-1.953764
H	6.006252	3.815612	-0.375161

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.721383
F2	C23	1.336157
F3	C23	1.340809
F4	C23	1.338101
O5	C10	1.358253
O5	C12	1.361357
O6	C22	1.432474
O6	C11	1.326073
O7	N9	1.210953
O8	N9	1.214597
N9	C14	1.438676
C10	C16	1.391200
C10	C13	1.384897
C11	C14	1.412367
C11	C13	1.392828
C12	C18	1.389151
C12	C19	1.387098
C13	H25	1.081050
C14	C17	1.391179
C15	C23	1.497533
C15	C20	1.386835
C15	C21	1.390685
C16	C17	1.375543
C16	H26	1.080702
C17	H27	1.080152
C18	C20	1.384581
C19	C21	1.382410
C19	H28	1.082324
C20	H29	1.081304
C21	H30	1.081508
C22	H32	1.093205
C22	C24	1.506577
C22	H31	1.093067
C24	H33	1.089837
C24	H34	1.089518
C24	H35	1.089746

Solvation input


CPCM Dielectric	-0.03409185Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.66005938	Eh
Nuclear Repulsion	2153.71712298	Eh
Electronic Energy	-3847.37718237	Eh
One Electron Energy	-6606.78569699	Eh
Two Electron Energy	2759.40851462	Eh
Potential Energy	-3382.05544075	Eh
Kinetic Energy	1688.39538137	Eh
Virial Ratio	2.00311815
Dispersion correction	-0.015479831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.01134	-40.55774	-1.54641
y	18.91192	-17.19686	1.71506
z	-3.36717	2.54818	-0.81900
μ [Debye]			6.22795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66005938	Eh
Final Single Point Energy	-1693.67553921
CPCM Dielectric	-0.03409185	Eh
Nuclear Repulsion	2153.71712298	Eh
Dispersion correction	-0.015479831	Eh

Report data

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